4-[7-(4-carbamimidoylanilino)heptylamino]benzenecarboximidamide

C21H30N6 — CID 122182389

IUPAC4-[7-(4-carbamimidoylanilino)heptylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCCCCCCCNc2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C21H30N6/c22-20(23)16-6-10-18(11-7-16)26-14-4-2-1-3-5-15-27-19-12-8-17(9-13-19)21(24)25/h6-13,26-27H,1-5,14-15H2,(H3,22,23)(H3,24,25)
InChIKeyCPBAVONBUJGRKD-UHFFFAOYSA-N
MW366.51 g/mol
LogP3.73
Rot. Bonds12

About 4-[7-(4-carbamimidoylanilino)heptylamino]benzenecarboximidamide

4-[7-(4-carbamimidoylanilino)heptylamino]benzenecarboximidamide (PubChem CID 122182389) has the molecular formula C21H30N6 and a molecular weight of 366.51 g/mol. Its IUPAC name is 4-[7-(4-carbamimidoylanilino)heptylamino]benzenecarboximidamide.

Molecular Properties

Compound Name4-[7-(4-carbamimidoylanilino)heptylamino]benzenecarboximidamide
PubChem CID122182389
Molecular FormulaC21H30N6
Molecular Weight366.51 g/mol
Exact Mass366.25
IUPAC Name4-[7-(4-carbamimidoylanilino)heptylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCCCCCCCNc2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C21H30N6/c22-20(23)16-6-10-18(11-7-16)26-14-4-2-1-3-5-15-27-19-12-8-17(9-13-19)21(24)25/h6-13,26-27H,1-5,14-15H2,(H3,22,23)(H3,24,25)
InChIKeyCPBAVONBUJGRKD-UHFFFAOYSA-N
XLogP3.73
TPSA123.80 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.51
LogP ≤ 53.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-carbamimidoylanilino)ethylamino]benzenecarboximidamide;dihydrochloride
CID 46837859
4-(2-hydroxypropylamino)benzenecarboximidamide
CID 82240553
N,N'-bis(4-carbamimidoylphenyl)dodecanediamide
CID 46883527
4-[7-[(4-carbamimidoylphenyl)sulfonylamino]heptylsulfamoyl]benzenecarboximidamide;dihydrochloride
CID 162333556
4-[9-[(4-carbamimidoylbenzoyl)amino]nonylcarbamoyl]benzoic acid
CID 11465154
4-[(4-phenylphenyl)methylamino]benzenecarboximidamide
CID 142223741
N,N'-bis(4-carbamimidoylphenyl)pentanediamide;dihydrochloride
CID 15954191
4-(1,3-thiazol-2-ylmethylamino)benzenecarboximidamide
CID 70094072
N-[6-[(4-carbamimidoylbenzoyl)amino]hexyl]-4-ethanimidoylbenzamide
CID 142215652
N'-(4-carbamimidoylphenyl)propanediamide
CID 142702544
4-fluorobenzenecarboximidamide;hydroiodide
CID 68780775
4-[3-(4-methylphenyl)prop-2-ynylamino]benzenecarboximidamide
CID 18404821

Frequently Asked Questions

What is the IUPAC name of 4-[7-(4-carbamimidoylanilino)heptylamino]benzenecarboximidamide?
The IUPAC name of 4-[7-(4-carbamimidoylanilino)heptylamino]benzenecarboximidamide (CID 122182389) is 4-[7-(4-carbamimidoylanilino)heptylamino]benzenecarboximidamide.
What is the SMILES notation for 4-[7-(4-carbamimidoylanilino)heptylamino]benzenecarboximidamide?
The canonical SMILES for 4-[7-(4-carbamimidoylanilino)heptylamino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NCCCCCCCNc2ccc(/C(N)=N/[H])cc2)cc1.
What is the InChIKey of 4-[7-(4-carbamimidoylanilino)heptylamino]benzenecarboximidamide?
The InChIKey is CPBAVONBUJGRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6/c22-20(23)16-6-10-18(11-7-16)26-14-4-2-1-3-5-15-27-19-12-8-17(9-13-19)21(24)25/h6-13,26-27H,1-5,14-15H2,(H3,22,23)(H3,24,25).
What are the key properties of 4-[7-(4-carbamimidoylanilino)heptylamino]benzenecarboximidamide?
4-[7-(4-carbamimidoylanilino)heptylamino]benzenecarboximidamide has a molecular weight of 366.51 g/mol, XLogP of 3.73, 12 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(4-carbamimidoylanilino)heptylamino]benzenecarboximidamide is sourced from PubChem (CID 122182389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).